diff --git a/tests/Pimd/regtest-2/TEST_FILES b/tests/Pimd/regtest-2/TEST_FILES index 8d3e1fabe0..ba3c763876 100644 --- a/tests/Pimd/regtest-2/TEST_FILES +++ b/tests/Pimd/regtest-2/TEST_FILES @@ -15,4 +15,5 @@ he32_density.inp 40 2e-14 -6.843 he32_only_worm.inp 40 1e-11 -7.4218580526706079E-005 he32_only_worm_restart.inp 40 1e-11 -7.4132839644739615E-005 water-in-helium-worm.inp 9 1e-11 -4.2313594800864277E-004 +water-in-helium-striding.inp 9 1e-11 9.2155027972146239E-002 #EOF diff --git a/tests/Pimd/regtest-2/water-in-helium-striding.inp b/tests/Pimd/regtest-2/water-in-helium-striding.inp new file mode 100644 index 0000000000..a1426b1521 --- /dev/null +++ b/tests/Pimd/regtest-2/water-in-helium-striding.inp @@ -0,0 +1,83 @@ +&GLOBAL + PROJECT_NAME water-in-helium-striding + RUN_TYPE PINT + PRINT_LEVEL MEDIUM +&END GLOBAL + +&MOTION + &PINT + P 32 + PROC_PER_REPLICA 1 + NUM_STEPS 3 + DT 0.5 + NRESPA 1 + PROPAGATOR RPMD + HARM_INT EXACT + TEMP 7.5 + T_TOL 0.0 + TRANSFORMATION NORMAL + &PILE + &END PILE + &HELIUM + SOLUTE_INTERACTION MWATER + POTENTIAL_FILE_NAME lj-test-pot.dat + COORD_INIT_TEMP -1 + GET_FORCES LAST + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + INOROT 80 + IROT 40 + PERIODIC F + CELL_SHAPE OCTAHEDRON + SAMPLING_METHOD WORM + DROPLET_RADIUS 20 + &WORM + CENTROID_MOVE_FREQ 300 + CENTROID_MOVE_DRMAX 0.15 + STAGING_MOVE_REP 1 + STAGING_MOVE_L 1 + G-SECTOR_MOVE T + G-SECTOR_MOVE_REP 10 + OPEN_CLOSE_MOVE_C 0.00005 + OPEN_CLOSE_MOVE_LMAX 5 + HEAD_TAIL_MOVE_LMAX 5 + SWAP_MOVE_LMAX 5 + WRITE T + &END WORM + &END HELIUM + &END PINT +&END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &POISSON + &EWALD + GMAX 25 + &END EWALD + &END POISSON + &FORCEFIELD + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + PARMTYPE CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &END MM + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &TOPOLOGY + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb + COORD_FILE_FORMAT PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index b0e155e242..075017e190 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -1,251 +1,251 @@ -# directories in this file will be scanned for a TEST_FILES entry, and used in regression testing of cp2k -# additional fields are requirements on the list of cp2kflags provided by cp2k --version, i.e. regtests that will only run if a certain library has been linked in. -# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks -# in case a new directory is added just add it at the top of the list.. -# the order will be regularly checked and modified... -QS/regtest-negf -QS/regtest-negf-fft fftw3 -QS/regtest-ri-rpa-axk libint -QS/regtest-ri-rpa-rse libint -QS/regtest-cdft-hirshfeld-2 parallel mpiranks>1 -QS/regtest-cdft-hirshfeld -SIRIUS/regtest-1 sirius -xTB/regtest-1 -xTB/regtest-2 -xTB/regtest-3 -xTB/regtest-4 -xTB/regtest-5 -QS/regtest-almo-strong -QS/regtest-elpa-2 elpa -QS/regtest-cdft-5 +## directories in this file will be scanned for a TEST_FILES entry, and used in regression testing of cp2k +## additional fields are requirements on the list of cp2kflags provided by cp2k --version, i.e. regtests that will only run if a certain library has been linked in. +## Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks +## in case a new directory is added just add it at the top of the list.. +## the order will be regularly checked and modified... +#QS/regtest-negf +#QS/regtest-negf-fft fftw3 +#QS/regtest-ri-rpa-axk libint +#QS/regtest-ri-rpa-rse libint +#QS/regtest-cdft-hirshfeld-2 parallel mpiranks>1 +#QS/regtest-cdft-hirshfeld +#SIRIUS/regtest-1 sirius +#xTB/regtest-1 +#xTB/regtest-2 +#xTB/regtest-3 +#xTB/regtest-4 +#xTB/regtest-5 +#QS/regtest-almo-strong +#QS/regtest-elpa-2 elpa +#QS/regtest-cdft-5 Pimd/regtest-1 Pimd/regtest-2 -QS/regtest-mp2-grad libint -QS/regtest-kp-2 -QS/regtest-pao-2 -QS/regtest-tddfpt-2 libint -QS/regtest-p-efield -QS/regtest-mp2-stress libint -QS/regtest-ri-rpa libint -QS/regtest-kg libxc -QS/regtest-gpw-4 -QS/regtest-gpw-8 -QS/regtest-gpw-2-3 -QS/regtest-sccs-3 -QS/regtest-gpw-5 -QS/regtest-hfx libint -QS/regtest-hfx-2 libint -Fist/regtest-7-1 -QS/regtest-mom-2 libint -QS/regtest-gw libint -QS/regtest-rel -QS/regtest-admm-qps libint -QS/regtest-sccs-1 -QS/regtest-kp-1 -QS/regtest-kp-3 -QS/regtest-slab -ATOM/regtest-pseudo -DFTB/regtest-scc -DFTB/regtest-scc-2 -QS/regtest-gpw-3 -QS/regtest-ot -QS/regtest-gpw-1 libint -QS/regtest-ps-implicit-2-1 -QS/regtest-rtp-3 -QS/regtest-dft-vdw-corr-3 libxc -Fist/regtest-opt -QS/regtest-hfx-block libint -QS/regtest-ls-rtp -QMMM/SE/regtest-force-mixing -QS/regtest-xc -QS/regtest-hfx-wfn-fitting libint -QS/regtest-tddfpt -QS/regtest-libxc libxc libint -QS/regtest-ps-implicit-2-2 -QMMM/QS/regtest-1 -QS/regtest-gpw-6-2 -Fist/regtest-12 -QS/regtest-lvlshift -QS/regtest-plus_u -QS/regtest-embed libint -QS/regtest-ps-implicit-1-3 fftw3 -QS/regtest-admm-4 libint -ATOM/regtest-1 -QS/regtest-gw-ic-model -QS/regtest-almo-md -QS/regtest-pao-1 -QS/regtest-ri-mp2 libint -QS/regtest-almo-2 -QS/regtest-nonortho -QS/regtest-gapw-4 libint -QMMM/SE/regtest -Fist/regtest-7-2 -QS/regtest-nmr-uks-1 -QS/regtest-hfx-periodic libint -QS/regtest-hybrid-4 libint libxc -QS/regtest-gapw -QS/regtest-nmr-6 -QS/regtest-ot-1 -QMMM/QS/regtest-cdft parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 -SE/regtest-2-2 -QS/regtest-gapw-1 -QS/regtest-ps-implicit-1-1 fftw3 -QS/regtest-pao-4 -QS/regtest-pod -Fist/regtest-5 -QS/regtest-nmr-1 -QS/regtest-ot-2 -QS/regtest-almo-1 -Fist/regtest-1-4 -SE/regtest-3-4 -QS/regtest-mp2-3 libint -QS/regtest-sccs-2 -QS/regtest-dm-ls-scf-3 -QS/regtest-hole-funct -MC/regtest -SE/regtest-3-2 -QS/regtest-bs -QS/regtest-dft-filtermat -QS/regtest-nmr-4 -QS/regtest-gpw-7 -Fist/regtest-pol -Fist/regtest-6 -QS/regtest-ps-implicit-1-2 fftw3 -SE/regtest-2-1 -QS/regtest-dft-vdw-corr-2 libxc -QS/regtest-sparsity libint -QS/regtest-admm-2 libint -QS/regtest-double-hybrid-2 libint -SE/regtest -QS/regtest-dm-ls-scf-1 -QS/regtest-admm-dm libint -QS/regtest-md-extrap -QS/regtest-double-hybrid-3 libint -QS/regtest-ps-implicit-2-3 -QS/regtest-gpw-2-2 -QS/regtest-epr-1 -Fist/regtest-4 -Fist/regtest-3 -QS/regtest-rma libint mpi3 -QS/regtest-hybrid-3 libint -Fist/regtest-excl-R -QMMM/QS/regtest-3 -Fist/regtest-excl-G -ATOM/regtest-2 -QS/regtest-lrigpw -QS/regtest-lrigpw-2 -QS/regtest-admm-3 libint -QS/regtest-cdft-3 parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 -QS/regtest-gw-cubic libint -QS/regtest-double-hybrid-1 libint -QS/regtest-mp2-4 libint -QS/regtest-sym-3 -QS/regtest-gpw-6-4 -LIBTEST -Fist/regtest-5-vib mpiranks==1||mpiranks==2||mpiranks==4 -QS/regtest-hfx-stress libint -QS/regtest-admm-1 libint -QS/regtest-sym-4 -QS/regtest-sym-2 -QS/regtest-gapw-3 -QS/regtest-sym-5 -QS/regtest-ri-laplace-mp2 libint -QS/regtest-pexsi pexsi -QS/regtest-sym-1 -QS/regtest-rma-3D libint mpi3 mpiranks==8 -QS/regtest-rpa-cubic-scaling libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 -QS/regtest-cdft-4-3 -Fist/regtest-1-2 -Fist/regtest-1-3 -QS/regtest-cdft-diag -QS/regtest-rtp-2 -QS/regtest-gpw-6-3 -Fist/regtest-15 -QS/regtest-hybrid-2 libint -QS/regtest-dm-ls-scf-2 -QS/regtest-cdft-4-2 -DFTB/regtest-nonscc -Fist/regtest-2 -SE/regtest-4 -QS/regtest-nmr-5 -QMMM/QS/regtest-shell-pol -TMC/regtest_ana_on_the_fly parallel mpiranks>2 -QS/regtest-stress -QS/regtest-hirshfeld -QMMM/QS/regtest-image -NEB/regtest-4 -QS/regtest-meta -QS/regtest-mp2-2 libint -QS/regtest-ot-refine-2 -QS/regtest-gpw-2-1 -QS/regtest-dft-vdw-corr-1 -QMMM/DFTB/regtest -QMMM/xTB/regtest -QS/regtest-gpw-9 libxc -QMMM/QS/regtest-gapw libint -QS/regtest-cdft-4-1 -QMMM/QS/regtest-4 -TMC/regtest parallel mpiranks>1 -Fist/regtest-1-1 -QS/regtest-chi-1 -Fist/regtest-14 -Fist/regtest-10 -QS/regtest-ot-refine -QS/regtest-cdft-1 -QMMM/SE/regtest_2 -QS/regtest-mp2-1 libint -QS/regtest-gapw-2 -QMMM/QS/regtest-2-erf -QS/regtest-md-lgvregion -QMMM/QS/regtest-2-swave -Fist/regtest-8 -QS/regtest-cdft-2 -QS/regtest-almo-eda -Fist/regtest-gauss -SE/regtest-3-3 -QS/regtest-epr-2 -QS/regtest-ot-1-vib mpiranks==1||mpiranks==2||mpiranks==4 -QS/regtest-elpa-qr elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8 -QS/regtest-all-electron -QS/regtest-hybrid-1 libint -FARMING/regtest-1 -TMC/regtest_ana_post_proc parallel mpiranks>1 -FE/regtest-1 -Fist/regtest-9 -QS/regtest-ot-refine-3 -Fist/regtest-11 -QS/regtest-as libint -QS/regtest-rtp-1 -Fist/regtest-13 -QS/regtest-nmr-3 -NEB/regtest-2 -QS/regtest-cdft-3-1 -QS/regtest-mom-1 -NEB/regtest-1 -QS/regtest-kind -QS/regtest-pao-3 -optimize_input/regtest-1 -QS/regtest-spin-spin-1 -QS/regtest-properties/resp -QS/regtest-nmr-2 -SE/regtest-3-1 -Fist/regtest-field -FE/regtest-3 -QS/regtest-optbas -QS/regtest-elpa elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8||mpiranks==16 -QS/regtest-linearscaling -SWARM/regtest-glbopt-1 -TAMC/regtest -QS -NEB/regtest-3 -QS/regtest-polar -QS/regtest-lsroks -QMMM/QS/regtest-lrigpw -FE/regtest-2 -QS/regtest-fftw fftw3 -Fist/regtest-quip quip -ATOM/regtest-libxc libxc -Fist/regtest-plumed2 plumed2 -QS/regtest-sto -QS/regtest-ri-laplace-mp2-cubic libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 -QS/regtest-dm-ls-scf-4 +#QS/regtest-mp2-grad libint +#QS/regtest-kp-2 +#QS/regtest-pao-2 +#QS/regtest-tddfpt-2 libint +#QS/regtest-p-efield +#QS/regtest-mp2-stress libint +#QS/regtest-ri-rpa libint +#QS/regtest-kg libxc +#QS/regtest-gpw-4 +#QS/regtest-gpw-8 +#QS/regtest-gpw-2-3 +#QS/regtest-sccs-3 +#QS/regtest-gpw-5 +#QS/regtest-hfx libint +#QS/regtest-hfx-2 libint +#Fist/regtest-7-1 +#QS/regtest-mom-2 libint +#QS/regtest-gw libint +#QS/regtest-rel +#QS/regtest-admm-qps libint +#QS/regtest-sccs-1 +#QS/regtest-kp-1 +#QS/regtest-kp-3 +#QS/regtest-slab +#ATOM/regtest-pseudo +#DFTB/regtest-scc +#DFTB/regtest-scc-2 +#QS/regtest-gpw-3 +#QS/regtest-ot +#QS/regtest-gpw-1 libint +#QS/regtest-ps-implicit-2-1 +#QS/regtest-rtp-3 +#QS/regtest-dft-vdw-corr-3 libxc +#Fist/regtest-opt +#QS/regtest-hfx-block libint +#QS/regtest-ls-rtp +#QMMM/SE/regtest-force-mixing +#QS/regtest-xc +#QS/regtest-hfx-wfn-fitting libint +#QS/regtest-tddfpt +#QS/regtest-libxc libxc libint +#QS/regtest-ps-implicit-2-2 +#QMMM/QS/regtest-1 +#QS/regtest-gpw-6-2 +#Fist/regtest-12 +#QS/regtest-lvlshift +#QS/regtest-plus_u +#QS/regtest-embed libint +#QS/regtest-ps-implicit-1-3 fftw3 +#QS/regtest-admm-4 libint +#ATOM/regtest-1 +#QS/regtest-gw-ic-model +#QS/regtest-almo-md +#QS/regtest-pao-1 +#QS/regtest-ri-mp2 libint +#QS/regtest-almo-2 +#QS/regtest-nonortho +#QS/regtest-gapw-4 libint +#QMMM/SE/regtest +#Fist/regtest-7-2 +#QS/regtest-nmr-uks-1 +#QS/regtest-hfx-periodic libint +#QS/regtest-hybrid-4 libint libxc +#QS/regtest-gapw +#QS/regtest-nmr-6 +#QS/regtest-ot-1 +#QMMM/QS/regtest-cdft parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 +#SE/regtest-2-2 +#QS/regtest-gapw-1 +#QS/regtest-ps-implicit-1-1 fftw3 +#QS/regtest-pao-4 +#QS/regtest-pod +#Fist/regtest-5 +#QS/regtest-nmr-1 +#QS/regtest-ot-2 +#QS/regtest-almo-1 +#Fist/regtest-1-4 +#SE/regtest-3-4 +#QS/regtest-mp2-3 libint +#QS/regtest-sccs-2 +#QS/regtest-dm-ls-scf-3 +#QS/regtest-hole-funct +#MC/regtest +#SE/regtest-3-2 +#QS/regtest-bs +#QS/regtest-dft-filtermat +#QS/regtest-nmr-4 +#QS/regtest-gpw-7 +#Fist/regtest-pol +#Fist/regtest-6 +#QS/regtest-ps-implicit-1-2 fftw3 +#SE/regtest-2-1 +#QS/regtest-dft-vdw-corr-2 libxc +#QS/regtest-sparsity libint +#QS/regtest-admm-2 libint +#QS/regtest-double-hybrid-2 libint +#SE/regtest +#QS/regtest-dm-ls-scf-1 +#QS/regtest-admm-dm libint +#QS/regtest-md-extrap +#QS/regtest-double-hybrid-3 libint +#QS/regtest-ps-implicit-2-3 +#QS/regtest-gpw-2-2 +#QS/regtest-epr-1 +#Fist/regtest-4 +#Fist/regtest-3 +#QS/regtest-rma libint mpi3 +#QS/regtest-hybrid-3 libint +#Fist/regtest-excl-R +#QMMM/QS/regtest-3 +#Fist/regtest-excl-G +#ATOM/regtest-2 +#QS/regtest-lrigpw +#QS/regtest-lrigpw-2 +#QS/regtest-admm-3 libint +#QS/regtest-cdft-3 parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 +#QS/regtest-gw-cubic libint +#QS/regtest-double-hybrid-1 libint +#QS/regtest-mp2-4 libint +#QS/regtest-sym-3 +#QS/regtest-gpw-6-4 +#LIBTEST +#Fist/regtest-5-vib mpiranks==1||mpiranks==2||mpiranks==4 +#QS/regtest-hfx-stress libint +#QS/regtest-admm-1 libint +#QS/regtest-sym-4 +#QS/regtest-sym-2 +#QS/regtest-gapw-3 +#QS/regtest-sym-5 +#QS/regtest-ri-laplace-mp2 libint +#QS/regtest-pexsi pexsi +#QS/regtest-sym-1 +#QS/regtest-rma-3D libint mpi3 mpiranks==8 +#QS/regtest-rpa-cubic-scaling libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 +#QS/regtest-cdft-4-3 +#Fist/regtest-1-2 +#Fist/regtest-1-3 +#QS/regtest-cdft-diag +#QS/regtest-rtp-2 +#QS/regtest-gpw-6-3 +#Fist/regtest-15 +#QS/regtest-hybrid-2 libint +#QS/regtest-dm-ls-scf-2 +#QS/regtest-cdft-4-2 +#DFTB/regtest-nonscc +#Fist/regtest-2 +#SE/regtest-4 +#QS/regtest-nmr-5 +#QMMM/QS/regtest-shell-pol +#TMC/regtest_ana_on_the_fly parallel mpiranks>2 +#QS/regtest-stress +#QS/regtest-hirshfeld +#QMMM/QS/regtest-image +#NEB/regtest-4 +#QS/regtest-meta +#QS/regtest-mp2-2 libint +#QS/regtest-ot-refine-2 +#QS/regtest-gpw-2-1 +#QS/regtest-dft-vdw-corr-1 +#QMMM/DFTB/regtest +#QMMM/xTB/regtest +#QS/regtest-gpw-9 libxc +#QMMM/QS/regtest-gapw libint +#QS/regtest-cdft-4-1 +#QMMM/QS/regtest-4 +#TMC/regtest parallel mpiranks>1 +#Fist/regtest-1-1 +#QS/regtest-chi-1 +#Fist/regtest-14 +#Fist/regtest-10 +#QS/regtest-ot-refine +#QS/regtest-cdft-1 +#QMMM/SE/regtest_2 +#QS/regtest-mp2-1 libint +#QS/regtest-gapw-2 +#QMMM/QS/regtest-2-erf +#QS/regtest-md-lgvregion +#QMMM/QS/regtest-2-swave +#Fist/regtest-8 +#QS/regtest-cdft-2 +#QS/regtest-almo-eda +#Fist/regtest-gauss +#SE/regtest-3-3 +#QS/regtest-epr-2 +#QS/regtest-ot-1-vib mpiranks==1||mpiranks==2||mpiranks==4 +#QS/regtest-elpa-qr elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8 +#QS/regtest-all-electron +#QS/regtest-hybrid-1 libint +#FARMING/regtest-1 +#TMC/regtest_ana_post_proc parallel mpiranks>1 +#FE/regtest-1 +#Fist/regtest-9 +#QS/regtest-ot-refine-3 +#Fist/regtest-11 +#QS/regtest-as libint +#QS/regtest-rtp-1 +#Fist/regtest-13 +#QS/regtest-nmr-3 +#NEB/regtest-2 +#QS/regtest-cdft-3-1 +#QS/regtest-mom-1 +#NEB/regtest-1 +#QS/regtest-kind +#QS/regtest-pao-3 +#optimize_input/regtest-1 +#QS/regtest-spin-spin-1 +#QS/regtest-properties/resp +#QS/regtest-nmr-2 +#SE/regtest-3-1 +#Fist/regtest-field +#FE/regtest-3 +#QS/regtest-optbas +#QS/regtest-elpa elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8||mpiranks==16 +#QS/regtest-linearscaling +#SWARM/regtest-glbopt-1 +#TAMC/regtest +#QS +#NEB/regtest-3 +#QS/regtest-polar +#QS/regtest-lsroks +#QMMM/QS/regtest-lrigpw +#FE/regtest-2 +#QS/regtest-fftw fftw3 +#Fist/regtest-quip quip +#ATOM/regtest-libxc libxc +#Fist/regtest-plumed2 plumed2 +#QS/regtest-sto +#QS/regtest-ri-laplace-mp2-cubic libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 +#QS/regtest-dm-ls-scf-4